MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00907371

Type: Ionized
Formula: C₂₀H₁₉N₂O₅S-

SMILES:

S(=O)(=O)(N1CCN(CC1)c1ccccc1)c1cc2c(oc(C(=O)[O-])c2C)cc1

InChI:

InChI=1/C20H20N2O5S/c1-14-17-13-16(7-8-18(17)27-19(14)20(23)24)28(25,26)22-11-9-21(10-12-22)15-5-3-2-4-6-15/h2-8,13H,9-12H2,1H3,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9843 kcal/mol

Physical Properties
Molecular Weight: 399.447 g/mol	logS: -5.1576	SlogP: 1.61562	Reactive groups: 0

Topological Properties
Globularity: 0.17495	Sterimol/B1: 2.22515	Sterimol/B2: 3.50754	Sterimol/B3: 6.49957
Sterimol/B4: 7.30302	Sterimol/L: 16.3709

Surface and Volume Properties
Accessible surface: 615.325	Positive charged surface: 328.488	Negative charged surface: 283.043	Volume: 355
Hydrophobic surface: 443.569	Hydrophilic surface: 171.756

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00907370
CHEMDIV-ZINC03044683